[3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol

• ChemBase ID: 759446
• Molecular Formular: C16H23N5O
• Molecular Mass: 301.38672
• Monoisotopic Mass: 301.19026038
• SMILES: n1c2n(nc1CN1CC(CC3CC3)(CO)CCC1)cccn2
• Canonical SMILES: OCC1(CCCN(C1)Cc1nn2c(n1)nccc2)CC1CC1
• InChI: InChI=1S/C16H23N5O/c22-12-16(9-13-3-4-13)5-1-7-20(11-16)10-14-18-15-17-6-2-8-21(15)19-14/h2,6,8,13,22H,1,3-5,7,9-12H2
• InChIKey: WJACUMXFGMTXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(cyclopropylmethyl)-1-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}piperidin-3-yl]methanol
• Synonyms: [3-(cyclopropylmethyl)-1-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)piperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.07078
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.846357
• LogD (pH = 7.4): 1.7762985
• Log P: 1.8201003
• Molar Refractivity: 96.3931 cm^3
• Polarizability: 32.466972 Å^3
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.04
• LOG S: -1.28
• Polar Surface Area: 66.55 Å^2
• Rotatable Bonds: 5